2-chloro-5-methylbenzene-1-sulfonyl chloride

• ChemBase ID: 245275
• Molecular Formular: C7H6Cl2O2S
• Molecular Mass: 225.09234
• Monoisotopic Mass: 223.94655579
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)Cl)Cl
• Canonical SMILES: Cc1ccc(c(c1)S(=O)(=O)Cl)Cl
• InChI: InChI=1S/C7H6Cl2O2S/c1-5-2-3-6(8)7(4-5)12(9,10)11/h2-4H,1H3
• InChIKey: IJUVBGAZPUZWJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-methylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-chloro-5-methylbenzenesulfonyl chloride
• Synonyms: 2-chloro-5-methylbenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD12922948
• PubChem SID: 164301185
• PubChem CID: 15155333

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.037015
• LogD (pH = 7.4): 3.037015
• Log P: 3.037015
• Molar Refractivity: 50.0982 cm^3
• Polarizability: 20.12622 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 1.382

Product Information

• Purity: 95%